Method of superposing molecular conformations of compounds
First Claim
1. A method of superposing molecular conformations of a plurality of compounds containing a plurality of characteristic groups, comprising:
- (1) dividing said plurality of characteristic groups into four types selected from hydrophobicity, hydrogen-bonding donor, hydrogen-bonding acceptor and hydrogen-bonding donor/acceptor;
(2) fixing a molecule of a first compound from said plurality of compounds having a largest molecular volume and translating, rotating or both a center of mass of each of the remaining compounds of said plurality of compounds to superpose the remaining compounds with said first compound to provide a superposed group of compounds, such that characteristic groups of the same type are overlapped;
(3) assigning a score to combinations of characteristic groups present in said superposed group of compounds;
(4) summing scores from (3) for said superposed group of compounds to provide a score value for said superposed group of compounds; and
(5) repeating steps (1) to (4) until a highest score value for said superposed group of compounds is found.
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Abstract
A method of superposing molecular conformations of a plurality of compounds containing a plurality of characteristic groups is provided involving the steps of:
(1) dividing the plurality of characteristic groups into four types selected from hydrophobicity, hydrogen-bonding donor, hydrogen-bonding acceptor and hydrogen-bonding donor/acceptor;
(2) fixing a molecule of a first compound from the plurality of compounds having a largest molecular volume and translating, rotating or both a center of mass of each of the remaining compounds of the plurality of compounds to superpose the remaining compounds with the first compound to provide a superposed group of compounds, such that characteristic groups of the same type are overlapped;
(3) assigning a score to combinations of characteristic groups present in the superposed group of compounds;
(4) summing scores from (3) for the superposed group of compounds to provide a score value for the superposed group of compounds; and
(5) repeating steps (1) to (4) until a highest score value for the superposed group of compounds is found.
16 Citations
1 Claim
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1. A method of superposing molecular conformations of a plurality of compounds containing a plurality of characteristic groups, comprising:
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(1) dividing said plurality of characteristic groups into four types selected from hydrophobicity, hydrogen-bonding donor, hydrogen-bonding acceptor and hydrogen-bonding donor/acceptor; (2) fixing a molecule of a first compound from said plurality of compounds having a largest molecular volume and translating, rotating or both a center of mass of each of the remaining compounds of said plurality of compounds to superpose the remaining compounds with said first compound to provide a superposed group of compounds, such that characteristic groups of the same type are overlapped; (3) assigning a score to combinations of characteristic groups present in said superposed group of compounds; (4) summing scores from (3) for said superposed group of compounds to provide a score value for said superposed group of compounds; and (5) repeating steps (1) to (4) until a highest score value for said superposed group of compounds is found.
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Specification
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- Resources
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Current AssigneeKyorin Pharmaceutical Company Limited (Kyorin Holdings Incorporated)
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Original AssigneeKyorin Pharmaceutical Company Limited (Kyorin Holdings Incorporated)
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InventorsHirono, Shuichi, Iwase, Kazuhiko
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Primary Examiner(s)Hoff, Marc S.
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Assistant Examiner(s)VO, HIEN XUAN
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Application NumberUS08/957,072Time in Patent Office949 DaysField of Search702/27, 702/22, 702/30, 395/500.33US Class Current702/27CPC Class CodesG16C 20/40 Searching chemical structur...
